5-bromo-2-hydroxypyridine-3-carbonitrile

• ChemBase ID: 43977
• Molecular Formular: C6H3BrN2O
• Molecular Mass: 199.00482
• Monoisotopic Mass: 197.94287473
• SMILES: c1(cnc(c(c1)C#N)O)Br
• Canonical SMILES: N#Cc1cc(Br)cnc1O
• InChI: InChI=1S/C6H3BrN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)
• InChIKey: SWTLLSLCDHXNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-hydroxypyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-hydroxynicotinonitrile; 5-Bromo-3-cyano-2-hydroxypyridine; 5-Bromo-2-hydroxypyridine-3-carbonitrile; 5-Bromo-2-hydroxynicotinonitrile 98%

Database IDs

• CAS Number: 405224-22-8
• MDL Number: MFCD07363806
• PubChem SID: 162048740
• PubChem CID: 7204870

CALCULATED PROPERTIES

• Acid pKa: 9.515747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6712731
• LogD (pH = 7.4): 1.668048
• Log P: 1.6713144
• Molar Refractivity: 39.5399 cm^3
• Polarizability: 14.876631 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-221°C; 221 - 223 °C; 221-223°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 98%